REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3geu_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKDKIID NAITLFSEKG YDGTTLDDIA KSVNIKKASL YYHFDSKKSI DATA SEQUENCE YEQSVKCCFD YLNNIIXXNQ NKSNYSIDAL YQFLFEFIFD IEERYIRXYV DATA SEQUENCE QLSNTPEEFS GNIYGQIQDL NQSLSKEIAK FYDESKIKXT KEDFQNLILL DATA SEQUENCE FLESWYLKAS FSQKFGAVEE SKSQFKDEVY SLLNIFLKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.650 174.600 0.083 0.000 1.055 -2 S CA 0.000 58.328 58.200 0.213 0.000 1.107 -2 S CB 0.000 63.315 63.200 0.192 0.000 0.593 -1 N N 2.593 121.322 118.700 0.049 0.000 2.132 -1 N HA -0.202 4.543 4.740 0.008 0.000 0.191 -1 N C 0.827 176.327 175.510 -0.017 0.000 1.015 -1 N CA 1.805 54.859 53.050 0.007 0.000 0.864 -1 N CB -0.245 38.254 38.487 0.019 0.000 1.006 -1 N HN 0.870 nan 8.380 nan 0.000 0.430 3 D N 1.693 122.090 120.400 -0.006 0.000 2.144 3 D HA -0.108 4.536 4.640 0.008 0.000 0.200 3 D C 1.557 177.880 176.300 0.038 0.000 0.978 3 D CA 1.174 55.199 54.000 0.042 0.000 0.833 3 D CB 0.201 41.020 40.800 0.031 0.000 0.961 3 D HN 0.247 nan 8.370 nan 0.000 0.470 4 K N 0.112 120.514 120.400 0.004 0.000 2.103 4 K HA 0.011 4.336 4.320 0.008 0.000 0.204 4 K C 2.082 178.679 176.600 -0.006 0.000 1.052 4 K CA 0.468 56.753 56.287 -0.004 0.000 0.945 4 K CB 0.004 32.492 32.500 -0.019 0.000 0.722 4 K HN 0.060 nan 8.250 nan 0.000 0.443 5 I N 0.799 121.376 120.570 0.012 0.000 2.226 5 I HA -0.291 3.884 4.170 0.008 0.000 0.245 5 I C 2.063 178.180 176.117 0.001 0.000 1.100 5 I CA 1.225 62.534 61.300 0.015 0.000 1.374 5 I CB -0.145 37.931 38.000 0.126 0.000 1.057 5 I HN 0.165 nan 8.210 nan 0.000 0.413 6 I N 0.456 121.075 120.570 0.082 0.000 2.252 6 I HA -0.297 3.878 4.170 0.008 0.000 0.245 6 I C 2.230 178.365 176.117 0.029 0.000 1.102 6 I CA 1.510 62.856 61.300 0.076 0.000 1.385 6 I CB -0.375 37.719 38.000 0.155 0.000 1.064 6 I HN 0.245 nan 8.210 nan 0.000 0.414 7 D N 1.025 121.438 120.400 0.021 0.000 2.104 7 D HA -0.210 4.434 4.640 0.008 0.000 0.194 7 D C 1.947 178.208 176.300 -0.066 0.000 0.994 7 D CA 1.526 55.519 54.000 -0.012 0.000 0.830 7 D CB -0.112 40.689 40.800 0.003 0.000 0.959 7 D HN 0.198 nan 8.370 nan 0.000 0.452 8 N N -0.255 118.403 118.700 -0.070 0.000 2.188 8 N HA -0.127 4.618 4.740 0.008 0.000 0.184 8 N C 1.732 177.147 175.510 -0.158 0.000 1.018 8 N CA 1.138 54.122 53.050 -0.110 0.000 0.858 8 N CB -0.159 38.266 38.487 -0.104 0.000 0.989 8 N HN 0.241 nan 8.380 nan 0.000 0.426 9 A N 1.654 124.379 122.820 -0.158 0.000 1.930 9 A HA -0.067 4.257 4.320 0.008 0.000 0.217 9 A C 2.264 179.792 177.584 -0.092 0.000 1.175 9 A CA 0.713 52.601 52.037 -0.248 0.000 0.627 9 A CB -0.579 18.332 19.000 -0.148 0.000 0.815 9 A HN 0.166 nan 8.150 nan 0.000 0.443 10 I N -0.336 120.233 120.570 -0.002 0.000 2.151 10 I HA -0.302 3.872 4.170 0.008 0.000 0.243 10 I C 2.639 178.692 176.117 -0.107 0.000 1.080 10 I CA 1.980 63.267 61.300 -0.022 0.000 1.339 10 I CB -0.745 37.164 38.000 -0.151 0.000 1.039 10 I HN 0.277 nan 8.210 nan 0.000 0.409 11 T N 1.214 115.665 114.554 -0.171 0.000 2.708 11 T HA -0.149 4.205 4.350 0.008 0.000 0.266 11 T C 1.934 176.545 174.700 -0.148 0.000 1.037 11 T CA 1.342 63.335 62.100 -0.178 0.000 1.146 11 T CB -0.342 68.424 68.868 -0.170 0.000 0.865 11 T HN 0.222 nan 8.240 nan 0.000 0.435 12 L N -0.385 120.720 121.223 -0.197 0.000 2.027 12 L HA -0.030 4.315 4.340 0.008 0.000 0.206 12 L C 2.356 179.124 176.870 -0.169 0.000 1.074 12 L CA 1.265 55.961 54.840 -0.239 0.000 0.745 12 L CB -0.565 41.265 42.059 -0.381 0.000 0.898 12 L HN 0.180 nan 8.230 nan 0.000 0.433 13 F N 0.286 120.217 119.950 -0.032 0.000 2.134 13 F HA -0.249 4.286 4.527 0.014 0.000 0.299 13 F C 3.009 178.814 175.800 0.009 0.000 1.097 13 F CA 1.459 59.482 58.000 0.039 0.000 1.264 13 F CB -1.171 37.916 39.000 0.144 0.000 1.001 13 F HN 0.183 nan 8.300 nan 0.000 0.479 14 S N -0.485 115.289 115.700 0.122 0.000 2.423 14 S HA -0.175 4.300 4.470 0.008 0.000 0.231 14 S C 1.741 176.340 174.600 -0.003 0.000 1.014 14 S CA 1.324 59.538 58.200 0.023 0.000 0.965 14 S CB -0.556 62.596 63.200 -0.080 0.000 0.785 14 S HN 0.526 nan 8.310 nan 0.000 0.495 15 E N 1.212 121.400 120.200 -0.021 0.000 2.028 15 E HA 0.054 4.409 4.350 0.008 0.000 0.190 15 E C 1.701 178.289 176.600 -0.019 0.000 0.984 15 E CA 0.985 57.359 56.400 -0.043 0.000 0.800 15 E CB 0.001 29.657 29.700 -0.074 0.000 0.758 15 E HN 0.505 nan 8.360 nan 0.000 0.448 16 K N -0.660 119.747 120.400 0.012 0.000 2.438 16 K HA 0.213 4.537 4.320 0.008 0.000 0.206 16 K C 0.024 176.669 176.600 0.075 0.000 1.081 16 K CA 0.244 56.541 56.287 0.017 0.000 1.053 16 K CB 1.872 34.361 32.500 -0.018 0.000 0.908 16 K HN 0.215 nan 8.250 nan 0.000 0.556 17 G N 1.036 109.930 108.800 0.157 0.000 2.877 17 G HA2 -0.381 3.583 3.960 0.008 0.000 0.279 17 G HA3 -0.381 3.583 3.960 0.008 0.000 0.279 17 G C 0.165 175.260 174.900 0.325 0.000 1.431 17 G CA 0.192 45.427 45.100 0.226 0.000 0.883 17 G HN 0.190 nan 8.290 nan 0.000 0.547 18 Y N 0.457 120.779 120.300 0.038 0.000 2.097 18 Y HA -0.113 4.443 4.550 0.010 0.000 0.282 18 Y C 2.741 178.666 175.900 0.041 0.000 1.152 18 Y CA 2.779 60.823 58.100 -0.094 0.000 1.136 18 Y CB -0.061 38.012 38.460 -0.645 0.000 0.975 18 Y HN 0.544 nan 8.280 nan 0.000 0.498 19 D N -0.846 119.610 120.400 0.094 0.000 2.178 19 D HA -0.084 4.560 4.640 0.008 0.000 0.202 19 D C 2.031 178.311 176.300 -0.032 0.000 0.974 19 D CA 1.401 55.411 54.000 0.017 0.000 0.841 19 D CB -0.482 40.359 40.800 0.068 0.000 0.953 19 D HN 0.519 nan 8.370 nan 0.000 0.478 20 G N -0.100 108.700 108.800 -0.000 0.000 2.985 20 G HA2 -0.018 3.947 3.960 0.008 0.000 0.209 20 G HA3 -0.018 3.947 3.960 0.008 0.000 0.209 20 G C 0.479 175.347 174.900 -0.052 0.000 1.165 20 G CA 0.133 45.220 45.100 -0.022 0.000 0.776 20 G HN 0.072 nan 8.290 nan 0.000 0.541 21 T N 1.090 115.606 114.554 -0.064 0.000 2.771 21 T HA 0.508 4.862 4.350 0.008 0.000 0.281 21 T C 0.237 174.823 174.700 -0.189 0.000 0.982 21 T CA -0.343 61.667 62.100 -0.150 0.000 0.978 21 T CB 1.680 70.406 68.868 -0.238 0.000 0.930 21 T HN 0.201 nan 8.240 nan 0.000 0.447 22 T N 0.997 115.440 114.554 -0.186 0.000 2.943 22 T HA 0.522 4.876 4.350 0.008 0.000 0.284 22 T C 1.534 176.129 174.700 -0.176 0.000 1.015 22 T CA -1.027 60.978 62.100 -0.159 0.000 1.042 22 T CB 0.800 69.601 68.868 -0.111 0.000 1.055 22 T HN 0.374 nan 8.240 nan 0.000 0.500 23 L N 0.460 121.597 121.223 -0.142 0.000 2.083 23 L HA -0.088 4.256 4.340 0.008 0.000 0.209 23 L C 2.560 179.352 176.870 -0.130 0.000 1.083 23 L CA 1.338 56.090 54.840 -0.147 0.000 0.752 23 L CB -0.536 41.454 42.059 -0.114 0.000 0.899 23 L HN 0.770 nan 8.230 nan 0.000 0.433 24 D N 0.206 120.547 120.400 -0.098 0.000 2.116 24 D HA -0.206 4.438 4.640 0.008 0.000 0.193 24 D C 1.671 177.908 176.300 -0.104 0.000 0.998 24 D CA 1.508 55.458 54.000 -0.083 0.000 0.836 24 D CB -0.065 40.697 40.800 -0.063 0.000 0.951 24 D HN 0.338 nan 8.370 nan 0.000 0.449 25 D N 0.485 120.807 120.400 -0.129 0.000 2.104 25 D HA -0.124 4.520 4.640 0.008 0.000 0.194 25 D C 2.314 178.513 176.300 -0.168 0.000 0.994 25 D CA 0.524 54.435 54.000 -0.147 0.000 0.830 25 D CB -0.379 40.312 40.800 -0.181 0.000 0.959 25 D HN 0.313 nan 8.370 nan 0.000 0.452 26 I N 1.098 121.543 120.570 -0.208 0.000 2.179 26 I HA -0.273 3.902 4.170 0.008 0.000 0.242 26 I C 2.524 178.551 176.117 -0.150 0.000 1.088 26 I CA 1.199 62.369 61.300 -0.218 0.000 1.357 26 I CB -0.304 37.533 38.000 -0.272 0.000 1.051 26 I HN -0.073 nan 8.210 nan 0.000 0.409 27 A N 0.965 123.708 122.820 -0.128 0.000 1.883 27 A HA -0.244 4.080 4.320 0.008 0.000 0.217 27 A C 2.320 179.859 177.584 -0.075 0.000 1.186 27 A CA 1.834 53.817 52.037 -0.091 0.000 0.624 27 A CB -0.536 18.416 19.000 -0.081 0.000 0.822 27 A HN 0.346 nan 8.150 nan 0.000 0.444 28 K N 0.343 120.696 120.400 -0.078 0.000 2.063 28 K HA -0.159 4.166 4.320 0.008 0.000 0.208 28 K C 2.419 178.978 176.600 -0.067 0.000 1.048 28 K CA 1.655 57.903 56.287 -0.065 0.000 0.928 28 K CB -0.306 32.155 32.500 -0.066 0.000 0.713 28 K HN 0.670 nan 8.250 nan 0.000 0.442 29 S N 1.047 116.695 115.700 -0.086 0.000 2.387 29 S HA -0.127 4.348 4.470 0.008 0.000 0.230 29 S C 1.949 176.510 174.600 -0.066 0.000 1.035 29 S CA 1.509 59.658 58.200 -0.085 0.000 1.014 29 S CB -0.596 62.535 63.200 -0.115 0.000 0.836 29 S HN 0.212 nan 8.310 nan 0.000 0.466 30 V N -1.804 118.074 119.914 -0.060 0.000 3.542 30 V HA 0.405 4.530 4.120 0.008 0.000 0.296 30 V C 0.504 176.581 176.094 -0.028 0.000 1.364 30 V CA 0.181 62.456 62.300 -0.041 0.000 1.118 30 V CB -1.716 30.084 31.823 -0.038 0.000 0.972 30 V HN 0.501 nan 8.190 nan 0.000 0.430 31 N N 1.634 120.315 118.700 -0.032 0.000 2.705 31 N HA -0.215 4.529 4.740 0.008 0.000 0.255 31 N C -0.353 175.149 175.510 -0.013 0.000 1.008 31 N CA 1.277 54.313 53.050 -0.023 0.000 0.742 31 N CB -1.419 37.058 38.487 -0.016 0.000 0.906 31 N HN 1.006 nan 8.380 nan 0.000 0.541 32 I N -3.238 117.320 120.570 -0.020 0.000 2.846 32 I HA 0.520 4.695 4.170 0.008 0.000 0.307 32 I C 0.292 176.391 176.117 -0.030 0.000 1.053 32 I CA -1.218 60.073 61.300 -0.015 0.000 1.050 32 I CB 1.700 39.694 38.000 -0.009 0.000 1.239 32 I HN -0.148 nan 8.210 nan 0.000 0.439 33 K N 2.319 122.701 120.400 -0.029 0.000 2.319 33 K HA 0.074 4.398 4.320 0.008 0.000 0.265 33 K C 0.598 177.164 176.600 -0.056 0.000 1.000 33 K CA -0.273 55.996 56.287 -0.031 0.000 0.943 33 K CB 1.147 33.639 32.500 -0.014 0.000 0.950 33 K HN 0.618 nan 8.250 nan 0.000 0.485 34 K N 1.710 122.091 120.400 -0.032 0.000 2.147 34 K HA -0.182 4.143 4.320 0.008 0.000 0.205 34 K C 1.776 178.377 176.600 0.002 0.000 1.049 34 K CA 1.495 57.767 56.287 -0.026 0.000 0.936 34 K CB -0.056 32.450 32.500 0.009 0.000 0.722 34 K HN 0.684 nan 8.250 nan 0.000 0.446 35 A N 0.237 123.065 122.820 0.014 0.000 2.019 35 A HA -0.093 4.231 4.320 0.008 0.000 0.219 35 A C 2.024 179.452 177.584 -0.260 0.000 1.164 35 A CA 1.762 53.834 52.037 0.058 0.000 0.644 35 A CB -0.390 18.641 19.000 0.051 0.000 0.805 35 A HN 0.328 nan 8.150 nan 0.000 0.449 36 S N -0.163 115.233 115.700 -0.508 0.000 2.447 36 S HA -0.032 4.443 4.470 0.008 0.000 0.233 36 S C 1.662 175.940 174.600 -0.537 0.000 1.006 36 S CA 0.939 58.509 58.200 -1.050 0.000 0.957 36 S CB -0.406 62.525 63.200 -0.448 0.000 0.773 36 S HN 0.555 nan 8.310 nan 0.000 0.507 37 L N -0.275 120.805 121.223 -0.240 0.000 2.079 37 L HA -0.157 4.187 4.340 0.008 0.000 0.210 37 L C 1.853 178.690 176.870 -0.056 0.000 1.081 37 L CA 1.372 56.153 54.840 -0.099 0.000 0.752 37 L CB -0.588 41.305 42.059 -0.276 0.000 0.896 37 L HN 0.349 nan 8.230 nan 0.000 0.433 38 Y N -2.044 118.249 120.300 -0.010 0.000 2.561 38 Y HA -0.143 4.411 4.550 0.007 0.000 0.291 38 Y C 2.159 178.150 175.900 0.152 0.000 1.141 38 Y CA 0.340 58.495 58.100 0.092 0.000 1.303 38 Y CB -0.374 38.132 38.460 0.077 0.000 1.015 38 Y HN 0.113 nan 8.280 nan 0.000 0.547 39 Y N -1.215 119.078 120.300 -0.011 0.000 2.333 39 Y HA -0.210 4.345 4.550 0.008 0.000 0.290 39 Y C 1.831 177.430 175.900 -0.502 0.000 1.144 39 Y CA 0.856 58.770 58.100 -0.311 0.000 1.228 39 Y CB -0.770 37.373 38.460 -0.529 0.000 0.985 39 Y HN 0.379 nan 8.280 nan 0.000 0.542 40 H N -3.922 115.196 119.070 0.079 0.000 3.241 40 H HA 0.276 4.831 4.556 -0.000 0.000 0.260 40 H C -0.582 174.343 175.328 -0.671 0.000 1.084 40 H CA 0.082 55.964 56.048 -0.278 0.000 1.203 40 H CB 0.641 30.197 29.762 -0.343 0.000 1.524 40 H HN 0.101 nan 8.280 nan 0.000 0.521 41 F N 1.081 121.109 119.950 0.130 0.000 2.631 41 F HA 0.150 4.676 4.527 -0.002 0.000 0.308 41 F C 0.312 176.167 175.800 0.092 0.000 1.097 41 F CA -1.106 56.941 58.000 0.078 0.000 0.952 41 F CB 1.730 40.743 39.000 0.022 0.000 1.307 41 F HN -0.151 nan 8.300 nan 0.000 0.450 42 D N -0.894 119.688 120.400 0.304 0.000 2.349 42 D HA 0.230 4.875 4.640 0.008 0.000 0.214 42 D C -0.094 176.397 176.300 0.319 0.000 1.063 42 D CA 0.276 54.458 54.000 0.303 0.000 0.847 42 D CB 0.319 41.237 40.800 0.198 0.000 0.933 42 D HN 0.444 nan 8.370 nan 0.000 0.513 43 S N -2.153 113.676 115.700 0.214 0.000 2.633 43 S HA 0.197 4.672 4.470 0.008 0.000 0.271 43 S C 0.245 174.883 174.600 0.064 0.000 1.112 43 S CA -0.841 57.453 58.200 0.155 0.000 0.828 43 S CB 1.405 64.691 63.200 0.143 0.000 1.086 43 S HN -0.066 nan 8.310 nan 0.000 0.461 44 K N 1.167 121.602 120.400 0.058 0.000 2.103 44 K HA -0.117 4.208 4.320 0.008 0.000 0.207 44 K C 2.031 178.762 176.600 0.220 0.000 1.048 44 K CA 1.773 58.100 56.287 0.066 0.000 0.930 44 K CB -0.335 32.159 32.500 -0.010 0.000 0.716 44 K HN 0.622 nan 8.250 nan 0.000 0.444 45 K N 0.162 120.690 120.400 0.213 0.000 2.032 45 K HA -0.132 4.192 4.320 0.008 0.000 0.209 45 K C 1.894 178.476 176.600 -0.030 0.000 1.048 45 K CA 2.073 58.406 56.287 0.075 0.000 0.927 45 K CB -0.112 32.319 32.500 -0.114 0.000 0.712 45 K HN 0.026 nan 8.250 nan 0.000 0.441 46 S N 0.919 116.638 115.700 0.032 0.000 2.382 46 S HA -0.095 4.379 4.470 0.008 0.000 0.228 46 S C 1.871 176.553 174.600 0.137 0.000 1.027 46 S CA 1.445 59.712 58.200 0.110 0.000 0.991 46 S CB -0.301 63.044 63.200 0.242 0.000 0.823 46 S HN 0.308 nan 8.310 nan 0.000 0.469 47 I N -0.082 120.467 120.570 -0.035 0.000 2.252 47 I HA -0.192 3.983 4.170 0.008 0.000 0.245 47 I C 2.289 178.480 176.117 0.123 0.000 1.102 47 I CA 1.439 62.574 61.300 -0.275 0.000 1.385 47 I CB -0.442 37.283 38.000 -0.458 0.000 1.064 47 I HN 0.265 nan 8.210 nan 0.000 0.414 48 Y N 2.004 122.353 120.300 0.083 0.000 2.145 48 Y HA -0.254 4.300 4.550 0.005 0.000 0.286 48 Y C 2.474 178.425 175.900 0.086 0.000 1.145 48 Y CA 1.743 59.795 58.100 -0.079 0.000 1.148 48 Y CB -0.244 38.166 38.460 -0.085 0.000 0.981 48 Y HN 0.133 nan 8.280 nan 0.000 0.507 49 E N -0.169 120.170 120.200 0.233 0.000 2.070 49 E HA -0.312 4.043 4.350 0.008 0.000 0.197 49 E C 2.150 178.822 176.600 0.119 0.000 1.004 49 E CA 1.891 58.433 56.400 0.237 0.000 0.805 49 E CB -0.223 29.534 29.700 0.096 0.000 0.744 49 E HN 0.657 nan 8.360 nan 0.000 0.451 50 Q N -0.035 119.846 119.800 0.135 0.000 2.167 50 Q HA -0.072 4.272 4.340 0.008 0.000 0.202 50 Q C 2.307 178.380 176.000 0.122 0.000 0.970 50 Q CA 1.021 56.921 55.803 0.161 0.000 0.855 50 Q CB 0.107 29.009 28.738 0.273 0.000 0.911 50 Q HN 0.094 nan 8.270 nan 0.000 0.438 51 S N 0.248 115.989 115.700 0.069 0.000 2.368 51 S HA -0.096 4.378 4.470 0.008 0.000 0.224 51 S C 2.119 176.707 174.600 -0.020 0.000 1.029 51 S CA 0.894 59.122 58.200 0.045 0.000 0.988 51 S CB -0.098 63.165 63.200 0.104 0.000 0.838 51 S HN 0.142 nan 8.310 nan 0.000 0.462 52 V N 1.873 121.700 119.914 -0.144 0.000 2.343 52 V HA -0.185 3.940 4.120 0.008 0.000 0.247 52 V C 2.372 178.579 176.094 0.189 0.000 1.051 52 V CA 1.736 63.991 62.300 -0.074 0.000 1.036 52 V CB -0.492 31.218 31.823 -0.189 0.000 0.654 52 V HN 0.403 nan 8.190 nan 0.000 0.451 53 K N -0.793 119.709 120.400 0.170 0.000 2.057 53 K HA -0.199 4.126 4.320 0.008 0.000 0.207 53 K C 2.216 178.948 176.600 0.220 0.000 1.049 53 K CA 1.983 58.399 56.287 0.215 0.000 0.931 53 K CB -0.379 32.210 32.500 0.149 0.000 0.714 53 K HN 0.508 nan 8.250 nan 0.000 0.440 54 C N -0.001 119.404 119.300 0.175 0.000 2.425 54 C HA -0.117 4.347 4.460 0.008 0.000 0.277 54 C C 2.991 178.110 174.990 0.213 0.000 1.280 54 C CA 0.567 59.694 59.018 0.182 0.000 1.744 54 C CB -0.986 26.853 27.740 0.166 0.000 1.989 54 C HN 0.744 nan 8.230 nan 0.000 0.491 55 C N 0.208 119.619 119.300 0.185 0.000 2.432 55 C HA -0.111 4.354 4.460 0.008 0.000 0.277 55 C C 2.459 177.469 174.990 0.033 0.000 1.249 55 C CA 1.057 60.174 59.018 0.165 0.000 1.725 55 C CB -1.597 26.148 27.740 0.008 0.000 2.028 55 C HN 0.591 nan 8.230 nan 0.000 0.477 56 F N 1.545 121.577 119.950 0.136 0.000 2.234 56 F HA -0.057 4.474 4.527 0.007 0.000 0.299 56 F C 2.185 178.038 175.800 0.090 0.000 1.087 56 F CA 2.022 60.088 58.000 0.110 0.000 1.340 56 F CB -0.595 38.457 39.000 0.085 0.000 1.031 56 F HN 0.244 nan 8.300 nan 0.000 0.500 57 D N -0.952 119.598 120.400 0.249 0.000 2.123 57 D HA -0.251 4.393 4.640 0.008 0.000 0.196 57 D C 1.988 178.346 176.300 0.096 0.000 0.992 57 D CA 1.332 55.428 54.000 0.159 0.000 0.833 57 D CB -0.850 40.035 40.800 0.141 0.000 0.954 57 D HN 0.324 nan 8.370 nan 0.000 0.455 58 Y N 1.305 121.561 120.300 -0.072 0.000 2.097 58 Y HA -0.181 4.375 4.550 0.009 0.000 0.282 58 Y C 2.210 177.977 175.900 -0.222 0.000 1.152 58 Y CA 1.447 59.395 58.100 -0.254 0.000 1.136 58 Y CB -0.393 37.659 38.460 -0.681 0.000 0.975 58 Y HN -0.087 nan 8.280 nan 0.000 0.498 59 L N 0.037 121.229 121.223 -0.052 0.000 2.046 59 L HA -0.260 4.085 4.340 0.008 0.000 0.208 59 L C 2.000 178.857 176.870 -0.021 0.000 1.077 59 L CA 1.964 56.755 54.840 -0.080 0.000 0.747 59 L CB -0.712 41.326 42.059 -0.035 0.000 0.896 59 L HN 0.275 nan 8.230 nan 0.000 0.432 60 N N -0.046 118.695 118.700 0.068 0.000 2.289 60 N HA -0.209 4.535 4.740 0.008 0.000 0.184 60 N C 1.570 177.099 175.510 0.032 0.000 1.016 60 N CA 1.030 54.137 53.050 0.095 0.000 0.872 60 N CB -0.157 38.406 38.487 0.127 0.000 0.973 60 N HN 0.248 nan 8.380 nan 0.000 0.433 61 N N 0.350 119.016 118.700 -0.056 0.000 2.453 61 N HA -0.030 4.715 4.740 0.008 0.000 0.183 61 N C 1.116 176.569 175.510 -0.095 0.000 1.041 61 N CA 0.451 53.451 53.050 -0.084 0.000 0.900 61 N CB 0.039 38.444 38.487 -0.138 0.000 0.961 61 N HN 0.098 nan 8.380 nan 0.000 0.443 62 I N 0.247 120.737 120.570 -0.133 0.000 2.335 62 I HA -0.131 4.043 4.170 0.008 0.000 0.251 62 I C 0.668 176.881 176.117 0.159 0.000 1.129 62 I CA 0.653 61.928 61.300 -0.041 0.000 1.402 62 I CB -0.275 37.682 38.000 -0.071 0.000 1.069 62 I HN 0.130 nan 8.210 nan 0.000 0.424 67 Q N 1.000 120.849 119.800 0.081 0.000 2.181 67 Q HA -0.020 4.324 4.340 0.008 0.000 0.205 67 Q C 1.073 177.100 176.000 0.044 0.000 0.980 67 Q CA 1.768 57.629 55.803 0.096 0.000 0.862 67 Q CB -0.321 28.481 28.738 0.107 0.000 0.905 67 Q HN 0.470 nan 8.270 nan 0.000 0.429 68 N N 0.152 118.872 118.700 0.033 0.000 2.381 68 N HA -0.141 4.603 4.740 0.008 0.000 0.182 68 N C 1.617 177.128 175.510 0.001 0.000 1.025 68 N CA 1.179 54.242 53.050 0.022 0.000 0.888 68 N CB 0.121 38.623 38.487 0.025 0.000 0.965 68 N HN 0.256 nan 8.380 nan 0.000 0.438 69 K N -0.632 119.754 120.400 -0.023 0.000 2.412 69 K HA 0.187 4.511 4.320 0.008 0.000 0.201 69 K C 0.584 177.131 176.600 -0.089 0.000 1.275 69 K CA -0.229 56.038 56.287 -0.032 0.000 0.910 69 K CB 0.027 32.525 32.500 -0.003 0.000 1.346 69 K HN -0.172 nan 8.250 nan 0.000 0.490 70 S N 2.366 117.952 115.700 -0.190 0.000 2.546 70 S HA -0.009 4.465 4.470 0.008 0.000 0.290 70 S C 0.777 175.117 174.600 -0.434 0.000 1.290 70 S CA -0.261 57.721 58.200 -0.363 0.000 1.069 70 S CB 0.150 62.958 63.200 -0.654 0.000 0.846 70 S HN 0.532 nan 8.310 nan 0.000 0.495 71 N N 3.905 122.468 118.700 -0.229 0.000 2.461 71 N HA -0.096 4.649 4.740 0.008 0.000 0.188 71 N C -0.246 175.253 175.510 -0.020 0.000 1.134 71 N CA 0.206 53.205 53.050 -0.085 0.000 0.878 71 N CB -0.331 38.148 38.487 -0.013 0.000 0.972 71 N HN 0.802 nan 8.380 nan 0.000 0.456 72 Y N 0.856 121.095 120.300 -0.101 0.000 4.538 72 Y HA -0.302 4.253 4.550 0.008 0.000 0.225 72 Y C 1.001 176.947 175.900 0.076 0.000 1.074 72 Y CA 0.531 58.470 58.100 -0.268 0.000 1.942 72 Y CB -2.735 35.424 38.460 -0.501 0.000 1.618 72 Y HN 0.342 nan 8.280 nan 0.000 0.642 73 S N -0.390 115.440 115.700 0.217 0.000 2.596 73 S HA 0.254 4.729 4.470 0.008 0.000 0.260 73 S C 1.455 176.224 174.600 0.282 0.000 1.336 73 S CA -0.372 57.945 58.200 0.194 0.000 0.993 73 S CB 0.872 64.139 63.200 0.112 0.000 0.923 73 S HN 0.147 nan 8.310 nan 0.000 0.567 74 I N 1.159 121.844 120.570 0.191 0.000 2.226 74 I HA -0.139 4.036 4.170 0.008 0.000 0.245 74 I C 2.031 178.297 176.117 0.248 0.000 1.100 74 I CA 1.380 62.809 61.300 0.215 0.000 1.374 74 I CB -1.795 36.299 38.000 0.157 0.000 1.057 74 I HN 0.656 nan 8.210 nan 0.000 0.413 75 D N 1.205 121.694 120.400 0.148 0.000 2.104 75 D HA -0.148 4.496 4.640 0.008 0.000 0.194 75 D C 2.274 178.672 176.300 0.163 0.000 0.994 75 D CA 1.765 55.828 54.000 0.105 0.000 0.830 75 D CB -0.127 40.694 40.800 0.034 0.000 0.959 75 D HN 0.312 nan 8.370 nan 0.000 0.452 76 A N 0.415 123.352 122.820 0.195 0.000 1.972 76 A HA -0.148 4.177 4.320 0.008 0.000 0.219 76 A C 2.132 179.866 177.584 0.250 0.000 1.169 76 A CA 1.041 53.231 52.037 0.256 0.000 0.635 76 A CB -0.640 18.526 19.000 0.277 0.000 0.810 76 A HN 0.270 nan 8.150 nan 0.000 0.446 77 L N -1.554 119.731 121.223 0.103 0.000 2.017 77 L HA -0.126 4.218 4.340 0.008 0.000 0.208 77 L C 2.250 179.042 176.870 -0.130 0.000 1.073 77 L CA 1.962 56.548 54.840 -0.424 0.000 0.745 77 L CB -0.873 41.010 42.059 -0.293 0.000 0.894 77 L HN 0.446 nan 8.230 nan 0.000 0.432 78 Y N -0.625 119.630 120.300 -0.075 0.000 2.224 78 Y HA -0.258 4.296 4.550 0.007 0.000 0.289 78 Y C 2.817 178.787 175.900 0.118 0.000 1.146 78 Y CA 1.764 59.801 58.100 -0.104 0.000 1.182 78 Y CB -0.458 37.796 38.460 -0.343 0.000 0.983 78 Y HN 0.307 nan 8.280 nan 0.000 0.524 79 Q N -0.410 119.544 119.800 0.257 0.000 2.079 79 Q HA -0.177 4.167 4.340 0.008 0.000 0.200 79 Q C 2.084 178.265 176.000 0.302 0.000 0.974 79 Q CA 1.508 57.458 55.803 0.244 0.000 0.840 79 Q CB -0.800 28.028 28.738 0.150 0.000 0.898 79 Q HN 0.502 nan 8.270 nan 0.000 0.430 80 F N -0.120 119.898 119.950 0.113 0.000 2.126 80 F HA -0.167 4.365 4.527 0.008 0.000 0.299 80 F C 1.535 177.425 175.800 0.150 0.000 1.096 80 F CA 1.270 59.340 58.000 0.118 0.000 1.255 80 F CB -0.172 38.832 39.000 0.006 0.000 0.997 80 F HN 0.086 nan 8.300 nan 0.000 0.479 81 L N -1.133 120.148 121.223 0.097 0.000 2.017 81 L HA -0.207 4.137 4.340 0.008 0.000 0.208 81 L C 2.453 179.376 176.870 0.090 0.000 1.073 81 L CA 1.587 56.434 54.840 0.013 0.000 0.745 81 L CB -0.954 41.160 42.059 0.093 0.000 0.894 81 L HN 0.218 nan 8.230 nan 0.000 0.432 82 F N 1.204 121.235 119.950 0.135 0.000 2.065 82 F HA -0.294 4.237 4.527 0.007 0.000 0.298 82 F C 2.487 178.365 175.800 0.130 0.000 1.112 82 F CA 1.962 60.049 58.000 0.146 0.000 1.212 82 F CB -0.074 38.991 39.000 0.109 0.000 0.975 82 F HN 0.068 nan 8.300 nan 0.000 0.476 83 E N -0.586 119.807 120.200 0.321 0.000 2.110 83 E HA -0.247 4.107 4.350 0.008 0.000 0.193 83 E C 2.107 178.709 176.600 0.004 0.000 0.988 83 E CA 1.424 57.936 56.400 0.188 0.000 0.804 83 E CB -0.491 29.309 29.700 0.166 0.000 0.745 83 E HN 0.531 nan 8.360 nan 0.000 0.458 84 F N 1.230 121.013 119.950 -0.280 0.000 2.102 84 F HA -0.196 4.336 4.527 0.009 0.000 0.298 84 F C 2.043 177.676 175.800 -0.278 0.000 1.105 84 F CA 1.411 59.228 58.000 -0.305 0.000 1.239 84 F CB 0.011 38.738 39.000 -0.455 0.000 0.991 84 F HN -0.093 nan 8.300 nan 0.000 0.474 85 I N -1.245 119.189 120.570 -0.226 0.000 2.233 85 I HA -0.279 3.896 4.170 0.008 0.000 0.243 85 I C 1.930 177.687 176.117 -0.600 0.000 1.093 85 I CA 1.366 62.154 61.300 -0.854 0.000 1.380 85 I CB -0.445 36.968 38.000 -0.979 0.000 1.067 85 I HN 0.057 nan 8.210 nan 0.000 0.413 86 F N 0.220 119.870 119.950 -0.500 0.000 2.387 86 F HA -0.055 4.476 4.527 0.007 0.000 0.294 86 F C 1.874 177.606 175.800 -0.114 0.000 1.093 86 F CA 0.711 58.494 58.000 -0.361 0.000 1.420 86 F CB 0.008 38.627 39.000 -0.636 0.000 1.086 86 F HN 0.011 nan 8.300 nan 0.000 0.531 87 D N 0.019 120.472 120.400 0.089 0.000 2.367 87 D HA 0.157 4.801 4.640 0.008 0.000 0.207 87 D C 0.565 176.920 176.300 0.092 0.000 1.034 87 D CA 0.389 54.453 54.000 0.108 0.000 0.861 87 D CB 0.267 41.133 40.800 0.110 0.000 0.943 87 D HN 0.129 nan 8.370 nan 0.000 0.515 88 I N 2.238 122.828 120.570 0.033 0.000 2.505 88 I HA -0.021 4.153 4.170 0.008 0.000 0.287 88 I C 0.711 176.942 176.117 0.190 0.000 1.104 88 I CA -0.001 61.360 61.300 0.101 0.000 1.387 88 I CB 0.432 38.374 38.000 -0.098 0.000 1.404 88 I HN -0.271 nan 8.210 nan 0.000 0.528 89 E N 4.782 125.152 120.200 0.284 0.000 2.414 89 E HA -0.119 4.236 4.350 0.008 0.000 0.263 89 E C 0.945 177.623 176.600 0.131 0.000 1.000 89 E CA 0.050 56.568 56.400 0.196 0.000 0.914 89 E CB 0.791 30.616 29.700 0.209 0.000 0.948 89 E HN 0.497 nan 8.360 nan 0.000 0.444 90 E N 3.999 124.223 120.200 0.040 0.000 2.130 90 E HA -0.267 4.088 4.350 0.008 0.000 0.196 90 E C 1.877 178.427 176.600 -0.082 0.000 0.998 90 E CA 1.935 58.321 56.400 -0.023 0.000 0.806 90 E CB 0.064 29.738 29.700 -0.043 0.000 0.738 90 E HN 0.561 nan 8.360 nan 0.000 0.459 91 R N -0.936 119.464 120.500 -0.166 0.000 2.115 91 R HA -0.149 4.196 4.340 0.008 0.000 0.230 91 R C 1.784 177.890 176.300 -0.322 0.000 1.111 91 R CA 1.495 57.425 56.100 -0.283 0.000 0.976 91 R CB -0.802 29.256 30.300 -0.403 0.000 0.870 91 R HN 0.255 nan 8.270 nan 0.000 0.445 92 Y N 1.597 121.774 120.300 -0.205 0.000 2.220 92 Y HA 0.011 4.566 4.550 0.009 0.000 0.291 92 Y C 2.360 178.171 175.900 -0.147 0.000 1.129 92 Y CA 0.936 58.909 58.100 -0.211 0.000 1.161 92 Y CB -0.203 38.080 38.460 -0.296 0.000 0.997 92 Y HN -0.081 nan 8.280 nan 0.000 0.522 93 I N -0.428 120.163 120.570 0.034 0.000 2.226 93 I HA -0.243 3.931 4.170 0.008 0.000 0.245 93 I C 1.531 177.636 176.117 -0.020 0.000 1.100 93 I CA 1.031 62.314 61.300 -0.028 0.000 1.374 93 I CB -0.373 37.588 38.000 -0.066 0.000 1.057 93 I HN 0.101 nan 8.210 nan 0.000 0.413 97 V N 2.429 122.357 119.914 0.022 0.000 2.407 97 V HA -0.249 3.875 4.120 0.008 0.000 0.248 97 V C 2.024 178.088 176.094 -0.048 0.000 1.055 97 V CA 2.349 64.635 62.300 -0.023 0.000 1.049 97 V CB -0.498 31.353 31.823 0.046 0.000 0.662 97 V HN 0.457 nan 8.190 nan 0.000 0.455 98 Q N -0.257 119.533 119.800 -0.016 0.000 2.364 98 Q HA -0.080 4.265 4.340 0.008 0.000 0.209 98 Q C 2.170 178.174 176.000 0.007 0.000 0.977 98 Q CA 1.060 56.875 55.803 0.020 0.000 0.885 98 Q CB -0.380 28.404 28.738 0.076 0.000 0.941 98 Q HN 0.595 nan 8.270 nan 0.000 0.464 99 L N 0.251 121.439 121.223 -0.059 0.000 2.351 99 L HA -0.177 4.167 4.340 0.008 0.000 0.220 99 L C 2.146 178.964 176.870 -0.086 0.000 1.127 99 L CA 0.607 55.405 54.840 -0.070 0.000 0.786 99 L CB -0.484 41.489 42.059 -0.144 0.000 0.914 99 L HN 0.073 nan 8.230 nan 0.000 0.443 100 S N 0.795 116.447 115.700 -0.080 0.000 2.423 100 S HA -0.118 4.356 4.470 0.008 0.000 0.231 100 S C 1.324 175.890 174.600 -0.058 0.000 1.014 100 S CA 1.592 59.752 58.200 -0.066 0.000 0.965 100 S CB -0.332 62.845 63.200 -0.037 0.000 0.785 100 S HN 0.723 nan 8.310 nan 0.000 0.495 101 N N 0.199 118.872 118.700 -0.044 0.000 2.234 101 N HA 0.087 4.832 4.740 0.008 0.000 0.227 101 N C -0.438 175.013 175.510 -0.098 0.000 1.151 101 N CA -0.120 52.901 53.050 -0.047 0.000 0.865 101 N CB -0.343 38.138 38.487 -0.010 0.000 1.066 101 N HN -0.127 nan 8.380 nan 0.000 0.515 102 T N 2.760 117.219 114.554 -0.158 0.000 2.933 102 T HA 0.079 4.433 4.350 0.008 0.000 0.306 102 T C -2.296 172.233 174.700 -0.285 0.000 1.045 102 T CA -0.272 61.630 62.100 -0.330 0.000 1.143 102 T CB 0.440 69.092 68.868 -0.360 0.000 1.003 102 T HN 0.185 nan 8.240 nan 0.000 0.540 103 P HA 0.076 nan 4.420 nan 0.000 0.268 103 P C 1.168 178.372 177.300 -0.161 0.000 1.205 103 P CA -0.374 62.613 63.100 -0.188 0.000 0.771 103 P CB 0.557 32.149 31.700 -0.180 0.000 0.858 104 E N 3.974 124.115 120.200 -0.098 0.000 2.118 104 E HA -0.251 4.104 4.350 0.008 0.000 0.195 104 E C 1.099 177.675 176.600 -0.040 0.000 0.992 104 E CA 1.482 57.835 56.400 -0.077 0.000 0.804 104 E CB -0.779 28.887 29.700 -0.056 0.000 0.741 104 E HN 0.665 nan 8.360 nan 0.000 0.458 105 E N 0.618 120.810 120.200 -0.015 0.000 2.401 105 E HA -0.155 4.200 4.350 0.008 0.000 0.199 105 E C 1.008 177.665 176.600 0.096 0.000 1.023 105 E CA 0.563 56.977 56.400 0.024 0.000 0.859 105 E CB -0.549 29.162 29.700 0.018 0.000 0.780 105 E HN 0.474 nan 8.360 nan 0.000 0.523 106 F N 1.050 120.923 119.950 -0.128 0.000 2.841 106 F HA 0.323 4.854 4.527 0.007 0.000 0.358 106 F C 0.921 176.666 175.800 -0.090 0.000 1.261 106 F CA -0.555 57.369 58.000 -0.127 0.000 1.233 106 F CB 0.691 39.549 39.000 -0.236 0.000 1.008 106 F HN -0.171 nan 8.300 nan 0.000 0.507 107 S N 0.665 116.342 115.700 -0.039 0.000 2.383 107 S HA 0.009 4.484 4.470 0.008 0.000 0.229 107 S C 1.774 176.327 174.600 -0.079 0.000 1.030 107 S CA 1.251 59.364 58.200 -0.144 0.000 1.002 107 S CB -0.649 62.506 63.200 -0.075 0.000 0.829 107 S HN 0.940 nan 8.310 nan 0.000 0.467 108 G N 2.376 111.243 108.800 0.113 0.000 2.611 108 G HA2 -0.391 3.574 3.960 0.008 0.000 0.301 108 G HA3 -0.391 3.574 3.960 0.008 0.000 0.301 108 G C 0.286 175.233 174.900 0.078 0.000 1.233 108 G CA 0.572 45.779 45.100 0.177 0.000 0.993 108 G HN 0.643 nan 8.290 nan 0.000 0.553 109 N N 1.087 119.827 118.700 0.067 0.000 2.230 109 N HA 0.247 4.992 4.740 0.008 0.000 0.202 109 N C 1.919 177.407 175.510 -0.038 0.000 1.119 109 N CA 0.813 53.871 53.050 0.013 0.000 0.851 109 N CB -0.047 38.442 38.487 0.003 0.000 0.990 109 N HN 0.652 nan 8.380 nan 0.000 0.497 110 I N -0.095 120.453 120.570 -0.036 0.000 2.208 110 I HA -0.297 3.877 4.170 0.008 0.000 0.245 110 I C 2.005 178.098 176.117 -0.040 0.000 1.097 110 I CA 1.248 62.505 61.300 -0.072 0.000 1.363 110 I CB -0.303 37.645 38.000 -0.087 0.000 1.051 110 I HN 0.031 nan 8.210 nan 0.000 0.413 111 Y N 1.827 122.053 120.300 -0.124 0.000 2.293 111 Y HA -0.120 4.434 4.550 0.007 0.000 0.291 111 Y C 2.383 178.220 175.900 -0.106 0.000 1.137 111 Y CA 1.089 59.129 58.100 -0.100 0.000 1.202 111 Y CB -0.906 37.511 38.460 -0.071 0.000 0.990 111 Y HN 0.085 nan 8.280 nan 0.000 0.537 112 G N -0.520 108.217 108.800 -0.104 0.000 2.440 112 G HA2 -0.274 3.690 3.960 0.008 0.000 0.218 112 G HA3 -0.274 3.690 3.960 0.008 0.000 0.218 112 G C 1.505 176.239 174.900 -0.275 0.000 1.154 112 G CA 0.919 45.908 45.100 -0.186 0.000 0.767 112 G HN 0.473 nan 8.290 nan 0.000 0.552 113 Q N -0.303 119.262 119.800 -0.391 0.000 2.079 113 Q HA 0.036 4.380 4.340 0.008 0.000 0.200 113 Q C 2.654 178.267 176.000 -0.645 0.000 0.974 113 Q CA 0.803 56.170 55.803 -0.726 0.000 0.840 113 Q CB -0.166 27.771 28.738 -1.335 0.000 0.898 113 Q HN 0.531 nan 8.270 nan 0.000 0.430 114 I N 0.843 121.193 120.570 -0.365 0.000 2.127 114 I HA -0.333 3.842 4.170 0.008 0.000 0.241 114 I C 2.427 178.520 176.117 -0.040 0.000 1.075 114 I CA 1.428 62.748 61.300 0.034 0.000 1.334 114 I CB -0.343 37.667 38.000 0.016 0.000 1.040 114 I HN 0.283 nan 8.210 nan 0.000 0.405 115 Q N 0.288 119.922 119.800 -0.277 0.000 2.119 115 Q HA -0.198 4.146 4.340 0.008 0.000 0.201 115 Q C 1.798 177.737 176.000 -0.103 0.000 0.972 115 Q CA 1.333 56.994 55.803 -0.237 0.000 0.847 115 Q CB -0.129 28.368 28.738 -0.402 0.000 0.903 115 Q HN 0.498 nan 8.270 nan 0.000 0.433 116 D N 0.887 121.221 120.400 -0.110 0.000 2.117 116 D HA -0.146 4.499 4.640 0.008 0.000 0.197 116 D C 1.864 178.184 176.300 0.034 0.000 0.987 116 D CA 0.659 54.630 54.000 -0.048 0.000 0.829 116 D CB -0.174 40.580 40.800 -0.077 0.000 0.961 116 D HN 0.090 nan 8.370 nan 0.000 0.460 117 L N 1.417 122.696 121.223 0.093 0.000 2.012 117 L HA -0.152 4.193 4.340 0.008 0.000 0.210 117 L C 1.744 178.728 176.870 0.191 0.000 1.073 117 L CA 1.676 56.642 54.840 0.210 0.000 0.748 117 L CB -0.755 41.535 42.059 0.386 0.000 0.891 117 L HN 0.017 nan 8.230 nan 0.000 0.431 118 N N -0.825 117.975 118.700 0.167 0.000 2.069 118 N HA -0.289 4.456 4.740 0.008 0.000 0.191 118 N C 1.944 177.505 175.510 0.086 0.000 1.031 118 N CA 1.726 54.860 53.050 0.140 0.000 0.852 118 N CB -0.075 38.481 38.487 0.114 0.000 1.018 118 N HN 0.469 nan 8.380 nan 0.000 0.423 119 Q N 0.909 120.739 119.800 0.051 0.000 2.119 119 Q HA 0.046 4.390 4.340 0.008 0.000 0.201 119 Q C 2.028 178.056 176.000 0.047 0.000 0.972 119 Q CA 1.533 57.354 55.803 0.030 0.000 0.847 119 Q CB -0.424 28.317 28.738 0.004 0.000 0.903 119 Q HN 0.307 nan 8.270 nan 0.000 0.433 120 S N -0.026 115.716 115.700 0.070 0.000 2.368 120 S HA -0.084 4.391 4.470 0.008 0.000 0.225 120 S C 1.814 176.482 174.600 0.114 0.000 1.030 120 S CA 1.102 59.354 58.200 0.087 0.000 0.999 120 S CB -0.280 62.984 63.200 0.107 0.000 0.844 120 S HN 0.364 nan 8.310 nan 0.000 0.459 121 L N 0.857 122.168 121.223 0.148 0.000 2.056 121 L HA -0.093 4.252 4.340 0.008 0.000 0.207 121 L C 2.764 179.700 176.870 0.109 0.000 1.078 121 L CA 1.171 56.120 54.840 0.181 0.000 0.749 121 L CB -0.579 41.602 42.059 0.204 0.000 0.901 121 L HN 0.332 nan 8.230 nan 0.000 0.433 122 S N -0.058 115.680 115.700 0.064 0.000 2.365 122 S HA -0.257 4.217 4.470 0.008 0.000 0.225 122 S C 2.032 176.647 174.600 0.026 0.000 1.039 122 S CA 1.636 59.849 58.200 0.023 0.000 1.033 122 S CB -0.063 63.140 63.200 0.004 0.000 0.887 122 S HN 0.292 nan 8.310 nan 0.000 0.447 123 K N 0.164 120.580 120.400 0.027 0.000 2.063 123 K HA -0.142 4.183 4.320 0.008 0.000 0.208 123 K C 2.278 178.881 176.600 0.006 0.000 1.048 123 K CA 1.653 57.946 56.287 0.009 0.000 0.928 123 K CB -0.209 32.293 32.500 0.003 0.000 0.713 123 K HN 0.369 nan 8.250 nan 0.000 0.442 124 E N 1.217 121.440 120.200 0.039 0.000 2.072 124 E HA -0.112 4.242 4.350 0.008 0.000 0.191 124 E C 1.701 178.351 176.600 0.082 0.000 0.985 124 E CA 1.010 57.430 56.400 0.033 0.000 0.801 124 E CB -0.104 29.641 29.700 0.075 0.000 0.750 124 E HN 0.224 nan 8.360 nan 0.000 0.452 125 I N 0.525 121.171 120.570 0.127 0.000 2.208 125 I HA -0.301 3.874 4.170 0.008 0.000 0.245 125 I C 2.326 178.666 176.117 0.372 0.000 1.097 125 I CA 1.138 62.582 61.300 0.239 0.000 1.363 125 I CB -0.389 37.627 38.000 0.027 0.000 1.051 125 I HN 0.198 nan 8.210 nan 0.000 0.413 126 A N 0.695 123.628 122.820 0.189 0.000 1.978 126 A HA -0.230 4.094 4.320 0.008 0.000 0.220 126 A C 2.241 179.889 177.584 0.106 0.000 1.170 126 A CA 1.563 53.706 52.037 0.177 0.000 0.636 126 A CB -0.476 18.549 19.000 0.040 0.000 0.810 126 A HN 0.379 nan 8.150 nan 0.000 0.448 127 K N -1.332 119.011 120.400 -0.095 0.000 2.280 127 K HA -0.087 4.238 4.320 0.008 0.000 0.202 127 K C 1.016 177.395 176.600 -0.368 0.000 1.047 127 K CA 1.245 57.266 56.287 -0.444 0.000 0.942 127 K CB -0.283 31.559 32.500 -1.096 0.000 0.739 127 K HN 0.576 nan 8.250 nan 0.000 0.457 128 F N -0.365 119.651 119.950 0.111 0.000 2.780 128 F HA 0.009 4.540 4.527 0.007 0.000 0.299 128 F C 0.912 176.685 175.800 -0.045 0.000 1.146 128 F CA -0.386 57.718 58.000 0.173 0.000 1.428 128 F CB -0.344 38.858 39.000 0.338 0.000 1.115 128 F HN -0.040 nan 8.300 nan 0.000 0.583 129 Y N 2.268 122.538 120.300 -0.051 0.000 2.620 129 Y HA 0.143 4.698 4.550 0.007 0.000 0.330 129 Y C -0.146 175.607 175.900 -0.245 0.000 1.186 129 Y CA -0.328 57.529 58.100 -0.406 0.000 1.467 129 Y CB 0.113 38.432 38.460 -0.234 0.000 1.262 129 Y HN -0.067 nan 8.280 nan 0.000 0.550 130 D N 5.179 124.994 120.400 -0.974 0.000 2.575 130 D HA 0.089 4.734 4.640 0.008 0.000 0.250 130 D C 0.456 176.263 176.300 -0.821 0.000 1.279 130 D CA -0.386 53.229 54.000 -0.642 0.000 0.925 130 D CB 0.971 41.582 40.800 -0.316 0.000 1.261 130 D HN 0.807 nan 8.370 nan 0.000 0.567 131 E N 1.361 121.191 120.200 -0.617 0.000 2.160 131 E HA -0.210 4.145 4.350 0.008 0.000 0.195 131 E C 1.160 177.619 176.600 -0.234 0.000 0.991 131 E CA 1.354 57.528 56.400 -0.377 0.000 0.810 131 E CB -0.119 29.535 29.700 -0.077 0.000 0.742 131 E HN 0.297 nan 8.360 nan 0.000 0.466 132 S N 0.130 115.715 115.700 -0.191 0.000 2.555 132 S HA 0.035 4.510 4.470 0.008 0.000 0.230 132 S C 1.534 176.066 174.600 -0.113 0.000 0.978 132 S CA 0.438 58.567 58.200 -0.117 0.000 0.934 132 S CB 0.104 63.253 63.200 -0.084 0.000 0.766 132 S HN 0.236 nan 8.310 nan 0.000 0.533 133 K N -0.236 120.063 120.400 -0.169 0.000 2.502 133 K HA 0.418 4.742 4.320 0.008 0.000 0.211 133 K C -0.437 176.100 176.600 -0.105 0.000 1.259 133 K CA 0.085 56.303 56.287 -0.115 0.000 0.983 133 K CB 0.834 33.274 32.500 -0.100 0.000 1.054 133 K HN 0.353 nan 8.250 nan 0.000 0.572 134 I N 2.136 122.584 120.570 -0.202 0.000 2.382 134 I HA 0.224 4.399 4.170 0.008 0.000 0.286 134 I C -0.208 175.891 176.117 -0.029 0.000 1.002 134 I CA -0.690 60.530 61.300 -0.132 0.000 1.135 134 I CB 1.703 39.479 38.000 -0.373 0.000 1.288 134 I HN -0.074 nan 8.210 nan 0.000 0.448 138 K N 0.605 120.642 120.400 -0.606 0.000 2.063 138 K HA -0.171 4.154 4.320 0.008 0.000 0.208 138 K C 1.952 178.401 176.600 -0.251 0.000 1.048 138 K CA 2.006 57.782 56.287 -0.851 0.000 0.928 138 K CB -0.214 31.737 32.500 -0.914 0.000 0.713 138 K HN 0.748 nan 8.250 nan 0.000 0.442 139 E N 0.438 120.524 120.200 -0.191 0.000 2.065 139 E HA -0.271 4.083 4.350 0.008 0.000 0.201 139 E C 1.325 177.868 176.600 -0.094 0.000 1.016 139 E CA 2.147 58.480 56.400 -0.113 0.000 0.818 139 E CB -0.049 29.595 29.700 -0.094 0.000 0.749 139 E HN 0.364 nan 8.360 nan 0.000 0.453 140 D N -0.491 119.860 120.400 -0.083 0.000 2.149 140 D HA -0.120 4.525 4.640 0.008 0.000 0.201 140 D C 1.620 177.850 176.300 -0.116 0.000 0.972 140 D CA 0.615 54.550 54.000 -0.108 0.000 0.835 140 D CB -0.453 40.281 40.800 -0.112 0.000 0.966 140 D HN 0.224 nan 8.370 nan 0.000 0.476 141 F N 1.742 121.591 119.950 -0.167 0.000 2.102 141 F HA -0.180 4.352 4.527 0.008 0.000 0.298 141 F C 2.285 178.001 175.800 -0.140 0.000 1.105 141 F CA 1.562 59.490 58.000 -0.120 0.000 1.239 141 F CB -0.300 38.755 39.000 0.090 0.000 0.991 141 F HN -0.116 nan 8.300 nan 0.000 0.474 142 Q N 0.010 119.711 119.800 -0.166 0.000 2.096 142 Q HA -0.226 4.118 4.340 0.008 0.000 0.204 142 Q C 1.970 177.790 176.000 -0.300 0.000 0.982 142 Q CA 1.657 57.305 55.803 -0.258 0.000 0.850 142 Q CB -0.339 28.340 28.738 -0.097 0.000 0.901 142 Q HN 0.429 nan 8.270 nan 0.000 0.422 143 N N 0.609 119.164 118.700 -0.242 0.000 2.120 143 N HA -0.145 4.600 4.740 0.008 0.000 0.188 143 N C 1.687 176.987 175.510 -0.349 0.000 1.024 143 N CA 0.739 53.649 53.050 -0.233 0.000 0.852 143 N CB -0.286 38.099 38.487 -0.169 0.000 1.003 143 N HN 0.139 nan 8.380 nan 0.000 0.424 144 L N 0.920 121.867 121.223 -0.460 0.000 2.017 144 L HA -0.050 4.294 4.340 0.008 0.000 0.208 144 L C 1.789 178.029 176.870 -1.050 0.000 1.073 144 L CA 1.365 55.791 54.840 -0.691 0.000 0.745 144 L CB -0.416 41.243 42.059 -0.667 0.000 0.894 144 L HN 0.028 nan 8.230 nan 0.000 0.432 145 I N -0.674 119.376 120.570 -0.867 0.000 2.252 145 I HA -0.247 3.927 4.170 0.008 0.000 0.245 145 I C 2.553 178.395 176.117 -0.457 0.000 1.102 145 I CA 1.244 62.112 61.300 -0.720 0.000 1.385 145 I CB -1.234 36.394 38.000 -0.619 0.000 1.064 145 I HN 0.303 nan 8.210 nan 0.000 0.414 146 L N 0.470 121.469 121.223 -0.372 0.000 2.042 146 L HA -0.230 4.115 4.340 0.008 0.000 0.210 146 L C 2.627 179.381 176.870 -0.193 0.000 1.076 146 L CA 1.237 55.941 54.840 -0.228 0.000 0.749 146 L CB -0.643 41.323 42.059 -0.154 0.000 0.893 146 L HN 0.283 nan 8.230 nan 0.000 0.432 147 L N -3.400 117.676 121.223 -0.245 0.000 2.141 147 L HA -0.115 4.229 4.340 0.008 0.000 0.209 147 L C 2.292 179.181 176.870 0.031 0.000 1.094 147 L CA 1.579 56.347 54.840 -0.121 0.000 0.763 147 L CB -1.094 40.892 42.059 -0.122 0.000 0.908 147 L HN -0.077 nan 8.230 nan 0.000 0.437 148 F N 0.726 120.638 119.950 -0.064 0.000 2.102 148 F HA -0.093 4.439 4.527 0.007 0.000 0.298 148 F C 2.303 178.121 175.800 0.030 0.000 1.105 148 F CA 1.127 59.133 58.000 0.010 0.000 1.239 148 F CB -1.210 37.718 39.000 -0.120 0.000 0.991 148 F HN 0.072 nan 8.300 nan 0.000 0.474 149 L N -0.606 120.587 121.223 -0.050 0.000 2.109 149 L HA -0.142 4.203 4.340 0.008 0.000 0.207 149 L C 2.129 178.737 176.870 -0.437 0.000 1.086 149 L CA 1.341 55.900 54.840 -0.468 0.000 0.760 149 L CB -0.726 40.759 42.059 -0.957 0.000 0.910 149 L HN 0.150 nan 8.230 nan 0.000 0.437 150 E N -0.024 120.015 120.200 -0.268 0.000 2.216 150 E HA -0.116 4.238 4.350 0.008 0.000 0.192 150 E C 2.278 178.824 176.600 -0.091 0.000 0.988 150 E CA 1.095 57.356 56.400 -0.232 0.000 0.834 150 E CB 0.081 29.815 29.700 0.056 0.000 0.772 150 E HN 0.475 nan 8.360 nan 0.000 0.479 151 S N 0.628 116.338 115.700 0.017 0.000 2.428 151 S HA -0.156 4.318 4.470 0.008 0.000 0.230 151 S C 1.726 176.277 174.600 -0.082 0.000 1.014 151 S CA 0.120 58.357 58.200 0.062 0.000 0.957 151 S CB -0.587 62.750 63.200 0.229 0.000 0.784 151 S HN 0.545 nan 8.310 nan 0.000 0.499 152 W N 1.433 122.493 121.300 -0.401 0.000 2.363 152 W HA -0.214 4.450 4.660 0.007 0.000 0.296 152 W C 1.350 177.662 176.519 -0.344 0.000 1.212 152 W CA 1.097 58.045 57.345 -0.663 0.000 1.260 152 W CB -0.324 28.832 29.460 -0.507 0.000 1.131 152 W HN 0.311 nan 8.180 nan 0.000 0.530 153 Y N 0.683 120.866 120.300 -0.196 0.000 2.069 153 Y HA -0.321 4.234 4.550 0.008 0.000 0.278 153 Y C 2.527 178.194 175.900 -0.388 0.000 1.175 153 Y CA 1.773 59.699 58.100 -0.291 0.000 1.134 153 Y CB -1.748 36.689 38.460 -0.039 0.000 0.965 153 Y HN -0.043 nan 8.280 nan 0.000 0.498 154 L N 0.130 121.249 121.223 -0.172 0.000 2.072 154 L HA -0.089 4.255 4.340 0.008 0.000 0.205 154 L C 2.081 178.622 176.870 -0.548 0.000 1.079 154 L CA 1.591 56.221 54.840 -0.350 0.000 0.752 154 L CB -0.739 41.093 42.059 -0.378 0.000 0.906 154 L HN 0.079 nan 8.230 nan 0.000 0.436 155 K N -0.715 119.369 120.400 -0.526 0.000 2.044 155 K HA -0.190 4.135 4.320 0.008 0.000 0.210 155 K C 2.052 178.297 176.600 -0.591 0.000 1.049 155 K CA 1.590 57.589 56.287 -0.479 0.000 0.927 155 K CB -0.402 31.839 32.500 -0.432 0.000 0.713 155 K HN 0.429 nan 8.250 nan 0.000 0.443 156 A N 0.699 122.853 122.820 -1.109 0.000 1.898 156 A HA -0.176 4.148 4.320 0.008 0.000 0.216 156 A C 2.231 179.544 177.584 -0.451 0.000 1.181 156 A CA 1.962 53.329 52.037 -1.117 0.000 0.620 156 A CB -0.716 17.311 19.000 -1.621 0.000 0.819 156 A HN 0.277 nan 8.150 nan 0.000 0.442 157 S N -1.240 114.270 115.700 -0.316 0.000 2.356 157 S HA -0.133 4.342 4.470 0.008 0.000 0.223 157 S C 1.766 176.423 174.600 0.095 0.000 1.032 157 S CA 1.572 59.723 58.200 -0.082 0.000 1.005 157 S CB -0.521 62.673 63.200 -0.009 0.000 0.867 157 S HN 0.417 nan 8.310 nan 0.000 0.449 158 F N 2.497 122.396 119.950 -0.084 0.000 2.134 158 F HA -0.036 4.495 4.527 0.007 0.000 0.299 158 F C 2.997 178.813 175.800 0.027 0.000 1.097 158 F CA 1.052 59.098 58.000 0.078 0.000 1.264 158 F CB -1.537 37.587 39.000 0.206 0.000 1.001 158 F HN 0.409 nan 8.300 nan 0.000 0.479 159 S N -0.312 115.467 115.700 0.131 0.000 2.400 159 S HA -0.305 4.169 4.470 0.008 0.000 0.232 159 S C 1.977 176.571 174.600 -0.010 0.000 1.025 159 S CA 1.394 59.629 58.200 0.058 0.000 0.993 159 S CB -0.707 62.481 63.200 -0.020 0.000 0.808 159 S HN 0.425 nan 8.310 nan 0.000 0.478 160 Q N 1.353 121.113 119.800 -0.066 0.000 2.124 160 Q HA -0.045 4.299 4.340 0.008 0.000 0.202 160 Q C 1.947 177.846 176.000 -0.169 0.000 0.977 160 Q CA 1.539 57.279 55.803 -0.104 0.000 0.850 160 Q CB -0.102 28.569 28.738 -0.112 0.000 0.901 160 Q HN 0.424 nan 8.270 nan 0.000 0.429 161 K N -0.859 119.355 120.400 -0.311 0.000 2.128 161 K HA 0.065 4.390 4.320 0.008 0.000 0.202 161 K C -0.169 176.138 176.600 -0.487 0.000 1.050 161 K CA 0.514 56.465 56.287 -0.560 0.000 0.966 161 K CB 0.305 32.118 32.500 -1.145 0.000 0.759 161 K HN 0.114 nan 8.250 nan 0.000 0.454 162 F N 0.842 120.760 119.950 -0.053 0.000 2.363 162 F HA 0.430 4.963 4.527 0.009 0.000 0.366 162 F C 1.085 176.877 175.800 -0.015 0.000 1.083 162 F CA -0.240 57.731 58.000 -0.048 0.000 1.176 162 F CB 0.893 39.852 39.000 -0.068 0.000 1.432 162 F HN 0.291 nan 8.300 nan 0.000 0.482 163 G N 1.447 110.314 108.800 0.111 0.000 2.545 163 G HA2 0.214 4.179 3.960 0.008 0.000 0.240 163 G HA3 0.214 4.179 3.960 0.008 0.000 0.240 163 G C -0.960 173.969 174.900 0.047 0.000 1.172 163 G CA -0.355 44.794 45.100 0.081 0.000 0.949 163 G HN 1.110 nan 8.290 nan 0.000 0.574 164 A N -1.303 121.550 122.820 0.053 0.000 2.353 164 A HA 0.793 5.118 4.320 0.008 0.000 0.299 164 A C 1.029 178.636 177.584 0.039 0.000 1.089 164 A CA 0.600 52.660 52.037 0.037 0.000 0.736 164 A CB 1.933 20.957 19.000 0.039 0.000 1.195 164 A HN 1.724 nan 8.150 nan 0.000 0.447 165 V N 1.961 121.888 119.914 0.022 0.000 2.287 165 V HA -0.189 3.936 4.120 0.008 0.000 0.248 165 V C 2.354 178.470 176.094 0.036 0.000 1.053 165 V CA 2.421 64.736 62.300 0.024 0.000 1.027 165 V CB -0.480 31.347 31.823 0.006 0.000 0.646 165 V HN 0.881 nan 8.190 nan 0.000 0.447 166 E N -0.199 120.018 120.200 0.028 0.000 2.107 166 E HA -0.181 4.173 4.350 0.008 0.000 0.191 166 E C 2.206 178.815 176.600 0.015 0.000 0.982 166 E CA 0.955 57.365 56.400 0.018 0.000 0.809 166 E CB -0.183 29.557 29.700 0.066 0.000 0.756 166 E HN 0.660 nan 8.360 nan 0.000 0.459 167 E N 0.704 120.929 120.200 0.042 0.000 2.110 167 E HA -0.084 4.271 4.350 0.008 0.000 0.193 167 E C 2.151 178.781 176.600 0.051 0.000 0.988 167 E CA 1.041 57.471 56.400 0.051 0.000 0.804 167 E CB -0.211 29.522 29.700 0.055 0.000 0.745 167 E HN 0.004 nan 8.360 nan 0.000 0.458 168 S N 0.444 116.189 115.700 0.074 0.000 2.368 168 S HA -0.133 4.342 4.470 0.008 0.000 0.224 168 S C 1.671 176.350 174.600 0.131 0.000 1.029 168 S CA 1.104 59.391 58.200 0.145 0.000 0.988 168 S CB -0.121 63.185 63.200 0.176 0.000 0.838 168 S HN 0.197 nan 8.310 nan 0.000 0.462 169 K N 1.065 121.431 120.400 -0.057 0.000 2.032 169 K HA -0.080 4.244 4.320 0.008 0.000 0.209 169 K C 2.543 178.813 176.600 -0.551 0.000 1.048 169 K CA 1.500 57.395 56.287 -0.654 0.000 0.927 169 K CB -0.381 31.344 32.500 -1.292 0.000 0.712 169 K HN 0.218 nan 8.250 nan 0.000 0.441 170 S N 0.822 116.392 115.700 -0.217 0.000 2.355 170 S HA -0.216 4.258 4.470 0.008 0.000 0.222 170 S C 2.150 176.750 174.600 -0.001 0.000 1.031 170 S CA 1.354 59.586 58.200 0.053 0.000 0.993 170 S CB -0.093 63.187 63.200 0.133 0.000 0.859 170 S HN 0.334 nan 8.310 nan 0.000 0.453 171 Q N -1.009 118.802 119.800 0.017 0.000 2.084 171 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 171 Q C 1.928 177.936 176.000 0.014 0.000 0.978 171 Q CA 1.675 57.497 55.803 0.032 0.000 0.844 171 Q CB -0.294 28.491 28.738 0.079 0.000 0.898 171 Q HN 0.660 nan 8.270 nan 0.000 0.426 172 F N 1.427 121.301 119.950 -0.127 0.000 2.128 172 F HA -0.121 4.411 4.527 0.008 0.000 0.295 172 F C 2.315 177.939 175.800 -0.294 0.000 1.100 172 F CA 1.448 59.352 58.000 -0.160 0.000 1.260 172 F CB -0.211 38.713 39.000 -0.126 0.000 1.009 172 F HN -0.065 nan 8.300 nan 0.000 0.476 173 K N 0.638 120.856 120.400 -0.303 0.000 2.020 173 K HA -0.244 4.080 4.320 0.008 0.000 0.212 173 K C 1.653 177.915 176.600 -0.563 0.000 1.050 173 K CA 2.319 58.319 56.287 -0.478 0.000 0.929 173 K CB -0.769 31.555 32.500 -0.292 0.000 0.714 173 K HN 0.262 nan 8.250 nan 0.000 0.443 174 D N 0.549 120.750 120.400 -0.331 0.000 2.144 174 D HA -0.169 4.476 4.640 0.008 0.000 0.199 174 D C 1.889 178.079 176.300 -0.183 0.000 0.984 174 D CA 1.029 54.902 54.000 -0.211 0.000 0.834 174 D CB -0.112 40.634 40.800 -0.090 0.000 0.955 174 D HN 0.504 nan 8.370 nan 0.000 0.465 175 E N 0.462 120.508 120.200 -0.256 0.000 2.051 175 E HA -0.138 4.217 4.350 0.008 0.000 0.192 175 E C 2.071 178.434 176.600 -0.396 0.000 0.991 175 E CA 0.783 57.021 56.400 -0.270 0.000 0.799 175 E CB 0.119 29.662 29.700 -0.262 0.000 0.748 175 E HN -0.012 nan 8.360 nan 0.000 0.449 176 V N 0.629 120.122 119.914 -0.702 0.000 2.295 176 V HA -0.244 3.880 4.120 0.008 0.000 0.246 176 V C 2.147 177.949 176.094 -0.487 0.000 1.049 176 V CA 1.721 63.422 62.300 -0.999 0.000 1.024 176 V CB -0.696 30.339 31.823 -1.313 0.000 0.648 176 V HN 0.377 nan 8.190 nan 0.000 0.447 177 Y N 1.442 121.521 120.300 -0.369 0.000 2.114 177 Y HA -0.267 4.287 4.550 0.008 0.000 0.282 177 Y C 3.010 178.908 175.900 -0.004 0.000 1.165 177 Y CA 1.456 59.521 58.100 -0.058 0.000 1.148 177 Y CB -1.472 37.048 38.460 0.100 0.000 0.972 177 Y HN 0.487 nan 8.280 nan 0.000 0.504 178 S N -0.096 115.670 115.700 0.109 0.000 2.374 178 S HA -0.211 4.264 4.470 0.008 0.000 0.227 178 S C 2.072 176.699 174.600 0.045 0.000 1.037 178 S CA 1.641 59.875 58.200 0.056 0.000 1.024 178 S CB -1.039 62.168 63.200 0.011 0.000 0.861 178 S HN 0.458 nan 8.310 nan 0.000 0.456 179 L N 0.117 121.361 121.223 0.035 0.000 2.072 179 L HA 0.059 4.403 4.340 0.008 0.000 0.205 179 L C 2.675 179.722 176.870 0.294 0.000 1.079 179 L CA 0.894 55.828 54.840 0.156 0.000 0.752 179 L CB -0.604 41.611 42.059 0.260 0.000 0.906 179 L HN 0.310 nan 8.230 nan 0.000 0.436 180 L N 0.369 121.765 121.223 0.287 0.000 2.083 180 L HA -0.175 4.169 4.340 0.008 0.000 0.209 180 L C 2.156 179.203 176.870 0.294 0.000 1.083 180 L CA 1.699 56.763 54.840 0.374 0.000 0.752 180 L CB -0.872 41.258 42.059 0.118 0.000 0.899 180 L HN 0.228 nan 8.230 nan 0.000 0.433 181 N N 0.036 118.857 118.700 0.201 0.000 2.272 181 N HA -0.180 4.565 4.740 0.008 0.000 0.185 181 N C 1.856 177.372 175.510 0.010 0.000 1.014 181 N CA 1.698 54.834 53.050 0.143 0.000 0.870 181 N CB -0.369 38.176 38.487 0.096 0.000 0.975 181 N HN 0.478 nan 8.380 nan 0.000 0.433 182 I N -0.622 119.862 120.570 -0.143 0.000 2.361 182 I HA -0.206 3.968 4.170 0.008 0.000 0.251 182 I C 0.690 176.486 176.117 -0.535 0.000 1.133 182 I CA 1.002 62.021 61.300 -0.468 0.000 1.413 182 I CB -0.172 37.288 38.000 -0.901 0.000 1.073 182 I HN -0.017 nan 8.210 nan 0.000 0.424 183 F N 0.325 120.336 119.950 0.102 0.000 2.693 183 F HA 0.275 4.806 4.527 0.007 0.000 0.303 183 F C 0.678 176.525 175.800 0.079 0.000 1.097 183 F CA -0.070 57.989 58.000 0.097 0.000 1.330 183 F CB -0.202 38.878 39.000 0.132 0.000 1.067 183 F HN -0.184 nan 8.300 nan 0.000 0.565 184 L N 1.341 122.668 121.223 0.173 0.000 2.265 184 L HA 0.241 4.586 4.340 0.008 0.000 0.288 184 L C 1.044 177.950 176.870 0.060 0.000 1.058 184 L CA -0.262 54.652 54.840 0.122 0.000 0.809 184 L CB 1.552 43.688 42.059 0.129 0.000 1.179 184 L HN 0.158 nan 8.230 nan 0.000 0.429 185 K N 2.047 122.470 120.400 0.038 0.000 2.005 185 K HA 0.039 4.363 4.320 0.008 0.000 0.206 185 K C 0.590 177.192 176.600 0.003 0.000 1.044 185 K CA -0.016 56.279 56.287 0.012 0.000 0.942 185 K CB 0.043 32.543 32.500 -0.000 0.000 0.727 185 K HN 0.361 nan 8.250 nan 0.000 0.439 186 K N 0.000 120.398 120.400 -0.003 0.000 2.780 186 K HA 0.000 4.325 4.320 0.008 0.000 0.191 186 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 186 K CB 0.000 32.505 32.500 0.009 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543